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Nodulisporic Acid A2

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 9dc969d1-5dd7-4147-9d94-b15ebbf0396e
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name 3-[(3S,4S,7S,9S,11S,12R,15S,26R,27S,31S)-7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-prop-1-en-2-yl-8,24-dioxa-1-azanonacyclo[16.13.1.02,17.03,15.04,12.07,11.020,28.021,26.029,32]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-3-hydroxy-2-methylpropanoic acid
SMILES (Canonical) CC(C(C1CC2(C3CCC4CC5=C(C4(C3(CCC2(O1)O)C)C)N6C(C(=O)C7=C6C5=CC8=C7C(C9C8=CC(OC9(C)C)(C)C)O)C(=C)C)C)O)C(=O)O
SMILES (Isomeric) CC(C([C@@H]1C[C@]2([C@@H]3CC[C@H]4CC5=C([C@@]4([C@]3(CC[C@@]2(O1)O)C)C)N6[C@H](C(=O)C7=C6C5=CC8=C7[C@H]([C@H]9C8=CC(OC9(C)C)(C)C)O)C(=C)C)C)O)C(=O)O
InChI InChI=1S/C43H55NO8/c1-19(2)31-35(47)29-28-22(25-17-38(4,5)52-39(6,7)30(25)34(28)46)16-23-24-15-21-11-12-27-40(8,42(21,10)36(24)44(31)32(23)29)13-14-43(50)41(27,9)18-26(51-43)33(45)20(3)37(48)49/h16-17,20-21,26-27,30-31,33-34,45-46,50H,1,11-15,18H2,2-10H3,(H,48,49)/t20?,21-,26-,27+,30+,31-,33?,34+,40-,41-,42+,43-/m0/s1
InChI Key UVWBKHSYPWQMOP-CLAMLFBVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H55NO8
Molecular Weight 713.90 g/mol
Exact Mass 713.39276771 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.79
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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CHEMBL433405

2D Structure

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2D Structure of Nodulisporic Acid A2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9019 90.19%
Caco-2 - 0.8416 84.16%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5459 54.59%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior + 0.8393 83.93%
OATP1B3 inhibitior + 0.9074 90.74%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.8621 86.21%
P-glycoprotein inhibitior + 0.7613 76.13%
P-glycoprotein substrate + 0.7607 76.07%
CYP3A4 substrate + 0.7322 73.22%
CYP2C9 substrate - 0.5998 59.98%
CYP2D6 substrate - 0.8841 88.41%
CYP3A4 inhibition - 0.7810 78.10%
CYP2C9 inhibition - 0.8370 83.70%
CYP2C19 inhibition - 0.8093 80.93%
CYP2D6 inhibition - 0.8842 88.42%
CYP1A2 inhibition - 0.5556 55.56%
CYP2C8 inhibition + 0.7918 79.18%
CYP inhibitory promiscuity - 0.8217 82.17%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.4530 45.30%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9126 91.26%
Skin irritation - 0.7297 72.97%
Skin corrosion - 0.9198 91.98%
Ames mutagenesis - 0.5107 51.07%
Human Ether-a-go-go-Related Gene inhibition - 0.4336 43.36%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8296 82.96%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.5727 57.27%
Acute Oral Toxicity (c) III 0.5694 56.94%
Estrogen receptor binding + 0.7980 79.80%
Androgen receptor binding + 0.7508 75.08%
Thyroid receptor binding + 0.5233 52.33%
Glucocorticoid receptor binding + 0.7480 74.80%
Aromatase binding + 0.6896 68.96%
PPAR gamma + 0.7381 73.81%
Honey bee toxicity - 0.6709 67.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9912 99.12%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.10% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.88% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.13% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.10% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.06% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.50% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.77% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.24% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.47% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.13% 97.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.71% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.51% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.77% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.96% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.92% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.77% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.27% 95.71%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 85.02% 96.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.26% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.32% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.63% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 80.40% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.08% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 11802930
LOTUS LTS0220725
wikiData Q77368671